Receptor
PDB id Resolution Class Description Source Keywords
3L9R 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BOVINE CD1B3 WITH ENDOGENOUSLY BOUND LI BOS TAURUS ANTIGEN PRESENTATION CATTLE CD1 IMMUNE RESPONSE IMMUNOGLDOMAIN MHC I
Ref.: CRYSTAL STRUCTURE OF BOVINE CD1B3 WITH ENDOGENOUSLY LIGANDS. J.IMMUNOL. V. 185 376 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL C:287;
G:288;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:285;
C:285;
C:286;
C:288;
E:284;
G:284;
G:285;
G:286;
G:287;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
L9Q C:284;
G:289;
Valid;
Valid;
none;
none;
submit data
746.05 C41 H80 N O8 P CCCCC...
L9R A:284;
E:285;
Valid;
Valid;
none;
none;
submit data
788.129 C44 H86 N O8 P CCCCC...
NAG A:500;
C:500;
E:500;
E:508;
G:500;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG FUC NAG FUC BMA J:1;
L:1;
K:1;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
n/a n/a
NAG FUC NAG FUC BMA MAN I:1;
Part of Protein;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3L9R 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BOVINE CD1B3 WITH ENDOGENOUSLY BOUND LI BOS TAURUS ANTIGEN PRESENTATION CATTLE CD1 IMMUNE RESPONSE IMMUNOGLDOMAIN MHC I
Ref.: CRYSTAL STRUCTURE OF BOVINE CD1B3 WITH ENDOGENOUSLY LIGANDS. J.IMMUNOL. V. 185 376 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 5WKE - P50 C40 H76 N O9 P CCCCCCCCCC....
2 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
3 6D64 - POV C42 H82 N O8 P CCCCCCCCCC....
4 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
5 5WL1 - D3D C40 H77 O10 P CCCCCCCCCC....
6 5WKG - CUY C42 H84 O2 CCCCCCCCCC....
7 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
8 5C9J - STE C18 H36 O2 CCCCCCCCCC....
9 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 5WKE - P50 C40 H76 N O9 P CCCCCCCCCC....
2 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
3 6D64 - POV C42 H82 N O8 P CCCCCCCCCC....
4 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
5 5WL1 - D3D C40 H77 O10 P CCCCCCCCCC....
6 5WKG - CUY C42 H84 O2 CCCCCCCCCC....
7 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
8 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
9 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
10 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
11 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
12 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
13 6CYW - FO4 C47 H94 N2 O6 P CCCCCCCCCC....
14 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
15 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
16 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
17 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
18 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
19 6OJP - 7LP C34 H58 N2 O10 CCCCCCCC(=....
20 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
21 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
22 3AU1 - BGC ERA GAL n/a n/a
23 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
24 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
25 3GML - PLM C16 H32 O2 CCCCCCCCCC....
26 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
27 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
28 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
29 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
30 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
31 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
32 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
33 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
34 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
35 5C9J - STE C18 H36 O2 CCCCCCCCCC....
36 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: L9Q; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 LOP 1 1
2 6OU 1 1
3 L9Q 1 1
4 ZPE 0.942857 1
5 GP7 0.868421 1
6 PTY 0.865672 0.980769
7 8PE 0.865672 0.980769
8 PEV 0.865672 0.980769
9 PEH 0.865672 0.980769
10 PEF 0.865672 0.980769
11 9PE 0.852941 0.980769
12 PCW 0.826667 0.79661
13 PEK 0.818182 1
14 PGW 0.776316 0.830189
15 D3D 0.776316 0.830189
16 P50 0.769231 0.924528
17 DR9 0.766234 0.830189
18 PGV 0.766234 0.830189
19 P6L 0.75641 0.830189
20 EPH 0.752941 1
21 D21 0.75 0.792453
22 OZ2 0.746835 0.830189
23 PSC 0.73494 0.79661
24 HGX 0.706667 0.779661
25 HGP 0.706667 0.779661
26 PC7 0.706667 0.779661
27 PX4 0.706667 0.779661
28 LIO 0.706667 0.779661
29 PLD 0.706667 0.779661
30 6PL 0.706667 0.779661
31 PEE 0.702703 0.962264
32 B7N 0.695122 0.711864
33 CD4 0.675676 0.807692
34 P5S 0.662338 0.888889
35 LHG 0.657895 0.811321
36 PGT 0.657895 0.811321
37 XP5 0.657895 0.779661
38 PIE 0.647059 0.666667
39 L9R 0.642857 0.728814
40 POV 0.642857 0.728814
41 P3A 0.627907 0.796296
42 LPP 0.625 0.773585
43 6PH 0.625 0.773585
44 F57 0.625 0.773585
45 7PH 0.625 0.773585
46 3PH 0.625 0.773585
47 PX2 0.616438 0.754717
48 7P9 0.616438 0.773585
49 PX8 0.616438 0.754717
50 PCK 0.616279 0.741935
51 HXG 0.61039 0.779661
52 CN3 0.609756 0.807692
53 PA8 0.60274 0.754717
54 T7X 0.586957 0.711864
55 CN6 0.585366 0.807692
56 PII 0.585366 0.694915
57 42H 0.583333 0.830508
58 PD7 0.575342 0.773585
59 PGK 0.574713 0.767857
60 PSF 0.56962 0.888889
61 3PE 0.567901 0.867925
62 44G 0.564103 0.811321
63 PIZ 0.563218 0.694915
64 CDL 0.5625 0.735849
65 8ND 0.56 0.716981
66 DGG 0.555556 0.767857
67 M7U 0.555556 0.773585
68 DLP 0.554348 0.728814
69 PIF 0.552941 0.683333
70 S12 0.552941 0.888889
71 IP9 0.551724 0.694915
72 NKP 0.551282 0.792453
73 MC3 0.535714 0.711864
74 PC1 0.535714 0.711864
75 PCF 0.535714 0.711864
76 PIO 0.534091 0.683333
77 52N 0.534091 0.683333
78 44E 0.527027 0.773585
79 PDK 0.525253 0.819672
80 AGA 0.505882 0.777778
81 OLC 0.5 0.603774
82 OLB 0.5 0.603774
83 MVC 0.480519 0.603774
84 BQ9 0.476744 0.615385
85 LAP 0.47619 0.813559
86 LP3 0.47619 0.813559
87 LPC 0.47619 0.813559
88 78M 0.467532 0.603774
89 78N 0.467532 0.603774
90 OPC 0.458333 0.783333
91 NKN 0.435897 0.773585
92 NKO 0.435897 0.773585
93 3XU 0.428571 0.738462
94 CN5 0.420455 0.826923
95 SPU 0.4 0.758065
Ligand no: 2; Ligand: L9R; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 POV 1 1
2 L9R 1 1
3 MC3 0.873239 0.98
4 PCF 0.873239 0.98
5 PC1 0.873239 0.98
6 DLP 0.860759 1
7 PCW 0.7625 0.925926
8 3PE 0.701299 0.796296
9 P3A 0.694118 0.696429
10 PSC 0.681818 0.925926
11 D21 0.666667 0.690909
12 PIE 0.655172 0.661017
13 6PL 0.65 0.907407
14 HGX 0.65 0.907407
15 PX4 0.65 0.907407
16 PC7 0.65 0.907407
17 HGP 0.65 0.907407
18 LIO 0.65 0.907407
19 PLD 0.65 0.907407
20 L9Q 0.642857 0.728814
21 LOP 0.642857 0.728814
22 6OU 0.642857 0.728814
23 CDL 0.632911 0.730769
24 ZPE 0.609195 0.728814
25 XP5 0.604938 0.907407
26 PGW 0.597701 0.666667
27 D3D 0.597701 0.666667
28 DR9 0.590909 0.666667
29 PGV 0.590909 0.666667
30 GP7 0.586957 0.728814
31 PX8 0.584416 0.716981
32 PX2 0.584416 0.716981
33 P6L 0.58427 0.666667
34 OZ2 0.577778 0.666667
35 P50 0.577778 0.724138
36 42H 0.574713 0.892857
37 PA8 0.571429 0.716981
38 PCK 0.571429 0.859649
39 B7N 0.571429 0.622951
40 AGA 0.571429 0.678571
41 HXG 0.560976 0.907407
42 3PH 0.551282 0.672727
43 7PH 0.551282 0.672727
44 F57 0.551282 0.672727
45 LPP 0.551282 0.672727
46 6PH 0.551282 0.672727
47 7P9 0.544304 0.672727
48 PEV 0.535714 0.711864
49 PEH 0.535714 0.711864
50 PTY 0.535714 0.711864
51 PEF 0.535714 0.711864
52 8PE 0.535714 0.711864
53 PEK 0.531915 0.728814
54 EPH 0.53 0.728814
55 9PE 0.529412 0.711864
56 PEE 0.511628 0.728814
57 PD7 0.506329 0.672727
58 CD4 0.505882 0.672727
59 3PC 0.505747 0.96
60 PFS 0.494253 0.98
61 LHG 0.494253 0.649123
62 M7U 0.494253 0.672727
63 PGT 0.494253 0.649123
64 8ND 0.493827 0.618182
65 PIZ 0.489362 0.606557
66 P5S 0.483146 0.694915
67 IP9 0.478723 0.606557
68 PC5 0.476744 0.87037
69 PII 0.472527 0.606557
70 LPC 0.471264 0.875
71 LAP 0.471264 0.875
72 LP3 0.471264 0.875
73 T7X 0.470588 0.622951
74 NKP 0.470588 0.660714
75 OPC 0.469388 0.909091
76 44E 0.4625 0.672727
77 CN3 0.462366 0.672727
78 CN6 0.44086 0.672727
79 P42 0.44086 0.854545
80 PGK 0.438776 0.616667
81 DGG 0.425743 0.616667
82 3XU 0.425743 0.761905
83 S12 0.416667 0.694915
84 44G 0.41573 0.649123
85 DPV 0.415584 0.86
86 PGM 0.413793 0.660714
87 FO4 0.411765 0.761905
88 PSF 0.406593 0.694915
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3L9R; Ligand: L9Q; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3l9r.bio4) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3L9R; Ligand: L9R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3l9r.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3L9R; Ligand: L9R; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3l9r.bio3) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3L9R; Ligand: L9Q; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3l9r.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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